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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Direct microstability optimization of stellarator devices

Turbulent transport is regarded as one of the key issues in magnetic confinement nuclear fusion, both for tokamaks and stellarators. Here, in this work, we show that a significant decrease in a microstability-based proxy, as opposed to a geometric one, for the turbulent heat flux, namely the quasilinear heat flux, can be obtained in an efficient manner by coupling stellarator optimization with linear gyrokinetic simulations. This is accomplished by computing the quasilinear heat flux at each step of the optimization process, as well as the deviation from quasisymmetry, and minimizing their sum, leading to a balance between neoclassical and the turbulent transport proxy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Design of a Critical Experiment to Validate Yttrium Hydride at Varying Temperatures

As microreactors become an emerging nuclear energy source for remote applications, designers are looking at the use of high temperature moderator material to reduce the fuel mass in the core by up to a factor of two. The microreactor community is in constant search of the best moderator material to retain hydrogen at high temperatures while optimizing neutronic performance. Recent simulation work has shown that materials which have a high and low Z component are optimal for this application. Material properties studies have further shown that yttrium hydride maintains hydrogen and stays as a solid until well over the needed temperatures, and thus retains hydrogen. A critical experiment is planned at the National Criticality Experiments Research Center (NCERC) to test the reactivity behavior of yttrium hydride at standard and elevated temperatures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Self-consistent integrated modeling of combined hybrid discharge-laser produced plasma devices for extreme ultraviolet metrology

Discharge- and laser-produced plasma (DLPP) devices are being used as light sources for extreme ultraviolet (EUV) generation. A key challenge for both, DPP and LPP, is achieving sufficient brightness to support the throughput requirements of nanometrology tools. To simulate the environment of a hybrid DLPP device and optimize the EUV output, we have developed an integrated HEIGHTS-DLPP computer simulation package. The package integrates simulation of two evolving plasmas (DPP and LPP) and includes modeling of a set of integrated self-consistent processes: external power source and plasma energy balance, plasma resistive magnetohydrodynamics, plasma heat conduction, detailed radiation transport (RT), and laser absorption and refraction. We simulated and optimized DLPP devices using Xe gas as a target material. We synchronized the external circuit parameters, chamber gas parameters, and laser beam temporal and spatial profiles to achieve maximum EUV output. The full 3D Monte Carlo scheme was integrated for detailed RT and EUV output calculations in Xe using more than 3600 spectral groups. The modeling results are in good agreement with Julich Forschungszentrum experimental data. Theoretical models, developed and integrated into the HEIGHTS package, showed wide capabilities and flexibility. In conclusion, the models and package can be used for optimization of the experimental parameters and settings, investigation of DLPP devices with complex design, analyzing the impact of integrated spatial effects and working timeline arrangement on the final EUV output, and EUV source size, shape, and angular distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Optimizing Piezoelectric Nanocomposites by High‐Throughput Phase‐Field Simulation and Machine Learning

Abstract Piezoelectric nanocomposites with oxide fillers in a polymer matrix combine the merit of high piezoelectric response of the oxides and flexibility as well as biocompatibility of the polymers. Understanding the role of the choice of materials and the filler‐matrix architecture is critical to achieving desired functionality of a composite towards applications in flexible electronics and energy harvest devices. Herein, a high‐throughput phase‐field simulation is conducted to systematically reveal the influence of morphology and spatial orientation of an oxide filler on the piezoelectric, mechanical, and dielectric properties of the piezoelectric nanocomposites. It is discovered that with a constant filler volume fraction, a composite composed of vertical pillars exhibits superior piezoelectric response and electromechanical coupling coefficient as compared to the other geometric configurations. An analytical regression is established from a linear regression‐based machine learning model, which can be employed to predict the performance of nanocomposites filled with oxides with a given set of piezoelectric coefficient, dielectric permittivity, and stiffness. This work not only sheds light on the fundamental mechanism of piezoelectric nanocomposites, but also offers a promising material design strategy for developing high‐performance polymer/inorganic oxide composite‐based wearable electronics.

42 ENGINEERING↗
DOE OSTI2019

Numerical simulation of Water-alternating-gas Process for Optimizing EOR and Carbon Storage

Carbon dioxide (CO 2 ) generated by fossil fuel combustion can have serious consequences for humans and environments. Carbon capture, utilization and geological storage (CCUS) is a key approach to reduce the emissions of the anthropogenic CO 2 into the atmosphere. Of those, sequestering the CO 2 into depleted hydrocarbon reservoirs with associated enhanced oil recovery is the most achievable approach under current economic constraints since it increases recovery of existing oil reserves, and bridges the gap between nonprofit geological CO 2 sequestration and profit CO 2 -EOR. The Upper Devonian fluvial sandstone reservoir in Jacksonburg-Stringtown oil field in West Virginia, which has produced over 22 million barrels of oil since 1895, is an ideal candidate for CO 2 sequestration coupled with EOR. This research illustrates an example of CCUS, in which CO 2 is sequestered into underground meanwhile enhanced oil recovery from the depleted hydrocarbon reservoir by water alternating gas (WAG) strategy. Three CO 2 storage mechanisms including structural/stratigraphic trapping, dissolution trapping, and residual trapping are considered. A 3D geological model is constructed based on existing geological data from the Jacksonburg-Stringtown oil field. A 3D composition fluid model with 0.4 pore volume (PV) of water injection before WAG process is considered as a benchmark of this study. Several factors including WAG cycle period, injection time ratio, CO 2 injection rate are evaluated. After injection wells are completely shut-in, stored CO 2 is monitored for additional 200 years as a function of various storage mechanisms. The result shows that over 6 years of WAG injection, total 12 - 40 MMlb-mol CO 2 is sequestrated and oil recovery factor can achieve 28%. As a conclusion, this research constructs a basic workflow for CO 2 storage coupled with CO 2 -EOR which can be applied to other super-mature oil fields.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Quantum State Transfer between Heterogeneous 3D QPUs

We present detailed analyses and microwave simulations of a quantum interconnect architecture that couples two distinct three-dimensional quantum processing units (QPUs): (i) a two-cell superconducting radio-frequency (SRF) cavity coupled to multiple transmon qubits and (ii) a waveguide-based cavity hosting a planar circuit with transmons and resonators. The modules are linked via a low-loss superconducting coaxial cable, which serves as a quantum bus. Finite-element electromagnetic simulations are performed to optimize coupling strengths and mode frequencies for high-fidelity quantum state transfer between cavities. These simulation results provide a comprehensive blueprint for the experimental realization of a flexible quantum interconnect architecture, coupling heterogeneous QPUs.

Yaker, Joey [Fermilab]↗
DOE OSTI2017

Optimizing the UED beam line design via ImpactT simulation

The high charge low energy compressor system developed at NSLS-II can generate 5MeV electron bunches with 50pC charge (10 -8 electrons) focusing to 30 micron beam size and bunch length of order of 100 fs. NSLS-II plans to build it as part of the existing instrument for the ultra-fast electron diffraction (UED) and ultra-fast electron microscope (UEM) experiments to be installed at ATF-II, BNL. The expected intensity will be several orders of magnitudes higher than achieved previously using current technology (~10 -4 -10 -5 electrons). This type of accelerator based MeV electron microscopes, taking advantage of strong interaction of electrons with matter and overcoming space charge problem, are complementary to XFEL, such as LCLS.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-order algorithmic developments and optimizations for large-scale GPU-accelerated simulations (Milestone CEED-MS36)

The goal of this milestone was to improve the high-order software ecosystem for CEED-enabled ECP applications by making progress on efficient matrix-free kernels targeting forthcoming ECP architectures. These kernels included matrix-free preconditioning and the development of new set of CEED solver bake-off problems. As part of this milestone, we also released the next version of the CEED software stack, CEED-4.0, reported on results from several application collaborations, and documented the efforts of porting to AMD GPUs for Frontier and other modern architectures, such as Fugaku. The specific tasks addressed in this milestone were: (1) Port and run CEED benchmarks/miniapps on Frontier EA systems; (2) Demonstrate performant libCEED integration in MFEM, Nek and applications; (3) Matrix-free preconditioning of high-order operators; (4) Benchmark problems for fast high-order solvers on GPU platforms; and (5) Public release of CEED-4.0. The artifacts delivered include the next version of the CEED software stack, CEED-4.0, the next libCEED release, libCEED-0.8, and a number of developments integrated within applications to improve their GPU and CPU performance and capabilities. See the CEED website, https://ceed.exascaleproject.org and the CEED GitHub organization, https://github.com/ceed for more details.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

New Developments and Capabilities Within WEC-Sim

WEC-Sim is an open-source software for simulating wave energy converters and has been actively developed and applied since its initial release in 2014 to simulate a wide variety of device archetypes. WEC-Sim is developed jointly by the National Renewable Energy Laboratory and Sandia National Laboratories within the MATLAB/SIMULINK environment. A general wave-to-wire model begins with a deployment site resource characterization, which is used to complete the hydrodynamic simulation of wave energy converters (WEC), with the power generation profile imported to a grid simulator to understand the influence on the local electrical network. While modeling the entire wave-to-wire is difficult and encompasses multiple time scales and physics, WEC-Sim is focused on the hydrodynamics simulation to predict, analyze, and optimize WEC dynamics and power performance. WEC-Sim simulations are performed in the time domain based on the radiation and diffraction method using hydrodynamics coefficients derived from boundary element method (BEM)-based frequency-domain potential flow solvers (e.g., WAMIT, NEMOH, Capytaine, or ANSYS-AQWA). With this level of modeling fidelity, WEC-Sim can handle floating body hydrodynamics, mechanical and electrical power generation methods, advanced control implementation, mooring systems, and other unique applications such as desalination. Additional WEC-Sim functionalities include pre-built Simulink blocks and MATLAB scripts that can simulate a wide range of floating systems and the corresponding auxiliary subsystems. The developers of WEC-Sim continue to release new versions of the software, at least annually, with the latest release in September 2022. These releases include bug fixes, updates to software documentation, as well as new features to expand WEC-Sim's capabilities to model a wide range of WEC concepts. This publication will highlight the new features added to WEC-Sim between versions 4.1.0 to 5.0.1, which spans a 2-year period from June 2020 to September 2022. New features described here include topics such as continuous integration checks, revised Morison Element and nonlinear hydro implementations, run directly from Simulink (required for hardware-in-the-loop execution), BEMIO updates to import Capytaine BEM hydrodynamics, addition of cable blocks, and new wave visualization features.

TIDAL AND WAVE POWER↗
DOE OSTI2022

Recent Developments in the WEC-Sim Open-Source Design Tool: Preprint

WEC-Sim (Wave Energy Converter SIMulator) is an open-source code for simulating wave energy converters, which has been actively developed and applied to simulate a wide variety of device archetypes and has become a popular tool since its initial release in 2014. WEC-Sim is developed jointly by the National Renewable Energy Laboratory (NREL) and Sandia National Laboratories (SNL) within the MATLAB/SIMULINK environment. Figure 1 illustrates a general wave-to-wire model which begins with a deployment site resource characterization, which is used to complete the hydrodynamic simulation of a single WEC (or array), with the power generation profile imported to a grid simulator to understand the influence on the local electrical network. While modelling the entire wave-to-wire is difficult and encompass multiple time scales and physics, WEC-Sim is focused on the hydrodynamics simulation to predict, analyze and optimize WEC dynamics and power performance. WEC-Sim simulations are performed in the time domain based on the radiation and diffraction method using hydrodynamics coefficients derived from boundary element method (BEM) based-frequency-domain potential flow solvers (e.g., WAMIT, NEMOH, Capytaine, or ANSYS-AQWA). Within this level of modeling fidelity, WEC-Sim can handle floating body hydrodynamics, mechanical and electrical power generation methods, advanced control implementation, mooring systems, and other unique applications such as desalination. Table 1 lists additional WEC-Sim functionalities, which are created using prebuilt Simulink blocks and MATLAB scripts that can simulate a wide range of floating systems and the corresponding auxiliary subsystems.

hydrodynamics modeling↗
DOE OSTI2023

New Developments and Capabilities Within WEC-Sim: Preprint

WEC-Sim is an open-source software for simulating wave energy converters, which has been actively developed and applied since its initial release in 2014 to simulate a wide variety of device archetypes. WEC-Sim is developed jointly by the National Renewable Energy Laboratory (NREL) and Sandia National Laboratories (Sandia) within the MATLAB/SIMULINK environment. A general wave-to-wire model begins with a deployment site resource characterization, which is used to complete the hydrodynamic simulation of wave energy converters (WEC), with the power generation profile imported to a grid simulator to understand the influence on the local electrical network. While modeling the entire wave-to-wire is difficult and encompasses multiple time scales and physics, WEC-Sim is focused on the hydrodynamics simulation to predict, analyze, and optimize WEC dynamics and power performance. WEC-Sim simulations are performed in the time domain based on the radiation and diffraction method using hydrodynamics coefficients derived from boundary element method (BEM)-based frequency-domain potential flow solvers (e.g., WAMIT, NEMOH, Capytaine, or ANSYS-AQWA). With this level of modeling fidelity, WEC-Sim can handle floating body hydrodynamics, mechanical and electrical power generation methods, advanced control implementation, mooring systems, and other unique applications such as desalination. Additional WEC-Sim functionalities include pre-built Simulink blocks and MATLAB scripts that can simulate a wide range of floating systems and the corresponding auxiliary subsystems. The developers of WEC-Sim continue to release new versions of the software, at least annually, with our latest release in September 2022. These releases include bug fixes, updates to software documentation, as well as new features to expand WEC-Sim's capabilities to model a wide range of WEC concepts. This publication will highlight the new features added to WEC-Sim between versions 4.1.0 to 5.0.1 which spans over a two year period from June 2020 to September 2022. New features to be described will include topics such as continuous integration checks, revised Morison Element and nonlinear hydro implementations, run directly from Simulink (required for hardware-in-the-loop execution), BEMIO updates to import Capytaine BEM hydrodynamics, addition of cable blocks, and new wave visualization features.

TIDAL AND WAVE POWER↗
DOE OSTI2022

Particle Swarm Optimisation for group structure optimization for radiotherapy shielding

Neutron transport simulations are ubiquitous in nuclear engineering because they allow one to model experimental systems and render a model platform for easy perturbation of experimental designs. In addition, simulations allow one to gain experimental insight without actually having to go through the trouble of building a physical experiment. Neutron transport simulations can be stochastic or deterministic based. Stochastic neutron transport simulations are typically simulated using the Monte Carlo method and yield very accurate solutions but are computationally expensive, while deterministic methods are typically faster but can be less accurate. Here we focus on optimizing the accuracy of deterministic neutron transport simulations for radiotherapy simulations. Deterministic neutron transport requires discretization of angle, energy, and space to appropriately analyze the system one is trying to model. Discretization of energy is challenging because of the highly variable neutron flux at certain neutron energies. Improper discretization of energy in the transport model can lead to erroneous results and therefore inaccurate interpretations of the solution. In this study, we evaluate Particle Swarm Optimization (PSO) as a mechanism for selecting optimal group structures for radiotherapy shielding. We tested the particle swarm optimization algorithm on radiotherapy shielding problems using Los Alamos National Laboratory's (LANL) main deterministic transport code PARTISN. Results show that the optimized energy group structures generated from the optimization algorithm outperformed LANL's standard energy group structures, and therefore demonstrate utility in using PSO to expedite computation times due to the increased accuracy obtained with a smaller but optimized group structure. (authors)

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

X-ray FEL linear accelerator design via start-to-end global optimization

An X-ray Free Electron Laser (FEL) prefers using an electron beam with low emittance, small energy spread, and a high core current to generate coherent radiation through an undulator. In order to attain such a high brightness beam, the linear accelerator beam dynamics design generally involves separate photoinjector optimization and linac optimization. In this paper, we propose a new beam dynamics design strategy based on global optimization with fast start-to-end simulations from the photocathode to the end of the accelerator. The new start-to-end model significantly reduces the simulation time and makes the global optimization practical. The global optimization method avoids the need to choose a single solution based on bunch length at the injector exit for the linac optimization and helps find the solution with unfavorable bunch length at the injector exit but better phase space distribution that can result in better final electron beam phase space distribution at the entrance of the undulator. Here, using the start-to-end global optimization, we showed in an application example, with a 100 pC beam that good transverse emittance and over kilo-Ampere final core current can be attained using a photoinjector that consists of a VHF gun and boosting RF cavities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Optimal Methanol Production via Sorption-Enhanced Reaction Process

To counter the equilibrium limitations in traditional methanol production from synthesis gas, a periodic and sorption-enhanced methanol synthesis process (SE-MeOH) with in situ removal of water byproduct is designed and optimized. A generalized reaction–adsorption modeling and simulation framework is coupled with a simulation-based constrained gray-box optimizer to obtain the optimal cycle configuration, design parameters, process specifications, and operating conditions. The best-case results indicate that SE-MeOH processes can break the barrier of the current limit of industrial methanol yield and improve it by 55–87% with a slight compromise (9–46%) on CH 3 OH production capacity. This trade-off is a result of periodic operation which is required for sorption enhancement. The techno-economic optimization of a base industrial reactor also leads to more than 7% improvement in methanol yield with only 2% decrease in production capacity while keeping the cost of syngas-to-methanol production competitive. The SE-MeOH system is further optimized through varying the feed specifications and number of reactor tubes. Furthermore, the results suggest that the synthesis gas composition, flow rate, and number of tubes are the major factors in determining methanol process performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Optimization-Based Data-Driven Approach for Detecting Fault Location in Power Systems

In grids with large penetration of converterinterfaced resources (CIRs), measurements of voltage, current, and line parameters can fluctuate significantly during fault conditions. These fluctuations, combined with complex network topologies and extensive system branching, make accurate fault location challenging. Faults, such as short circuits, can cause prolonged outages with serious socio-economic impacts, highlighting the need for rapid fault identification to minimize downtime. However, current fault detection methods—such as relays and digital fault recorders—often relay information too slowly, impeding swift corrective action. Given the limited availability of high-resolution phasor measurement units, this paper introduces an optimization-based observer to estimate fault locations, grid line parameters, and voltages using local CIR measurements. To preserve the confidentiality of CIRs and enhance estimation accuracy, this study uses a black-box model of CIRs. This bottom-up, event-driven approach can enhances protection and control systems through optimized and real-time fault detection. Simulation results show that the optimization-based data-driven observer can accurately detect fault locations and estimate grid states and parameters, providing valuable insights for utilities and operators in grid applications.

Subedi, Sunil [ORNL] (ORCID:000000034069090X)↗